ID: ALA5281538

Max Phase: Preclinical

Molecular Formula: C19H18N6

Molecular Weight: 330.40

Representations

Canonical SMILES:  c1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)nc1

Standard InChI:  InChI=1S/C19H18N6/c1-2-6-15-14(5-1)17-18(23-15)19(22-13-21-17)25-11-9-24(10-12-25)16-7-3-4-8-20-16/h1-8,13,23H,9-12H2

Standard InChI Key:  ASWRPDYMCAZWTN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.40

Molecular Weight (Monoisotopic): 330.1593

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 60.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 6.42

CX LogP: 3.37

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.56

References

1. Stefan K, Schmitt SM, Wiese M..  (2017)  9-Deazapurines as Broad-Spectrum Inhibitors of the ABC Transport Proteins P-Glycoprotein, Multidrug Resistance-Associated Protein 1, and Breast Cancer Resistance Protein.,  60  (21): [PMID:29016119] [10.1021/acs.jmedchem.7b00788]

Source

Source(1):

• Scientific Literature